#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304285
loop_
_publ_author_name
'Shane G. Telfer'
'Nyree D. Parker'
'Reiko Kuroda'
'Takunori Harada'
'Julie Lefebvre'
'Daniel B. Leznoff'
_publ_section_title
;
Helicates, Boxes, and Polymers from Simple Pyridine-Alcohol Ligands: the
Impact of the Identity of the Transition Metal Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              209
_journal_page_last               218
_journal_paper_doi               10.1021/ic701757e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C69 H96 Cl4 N8 Ni8 O21'
_chemical_formula_weight         1985.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9492(13)
_cell_length_b                   35.895(3)
_cell_length_c                   13.9089(11)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.40
_cell_volume                     7962.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47874
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.058
_exptl_absorpt_correction_T_max  0.8207
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         18174
_refine_ls_number_restraints     440
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+17.9916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                14121
_reflns_number_total             18174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701757e-file012_7.cif
_cod_data_source_block           '[Ni4(1-H)4(OAc)2Cl2(MeOH)2]'
_cod_database_code               4304285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4690(4) 0.70826(15) 0.2142(4) 0.0246(13) Uani 1 1 d . . .
C2 C 0.3896(5) 0.69682(19) 0.2122(5) 0.0277(13) Uani 1 1 d U . .
C3 C 0.3219(5) 0.7198(2) 0.1956(5) 0.0311(13) Uani 1 1 d U . .
H3 H 0.2665 0.7101 0.1955 0.037 Uiso 1 1 calc R . .
C4 C 0.3362(5) 0.7574(2) 0.1791(5) 0.0345(12) Uani 1 1 d U . .
H4 H 0.2915 0.7740 0.1644 0.041 Uiso 1 1 calc R . .
C5 C 0.4186(5) 0.7699(2) 0.1848(5) 0.0305(12) Uani 1 1 d U . .
H5 H 0.4306 0.7956 0.1766 0.037 Uiso 1 1 calc R . .
C6 C 0.4823(5) 0.74546(19) 0.2022(4) 0.0281(13) Uani 1 1 d U . .
C7 C 0.3740(5) 0.65554(19) 0.2270(6) 0.0340(16) Uani 1 1 d U . .
H7A H 0.3227 0.6521 0.2661 0.041 Uiso 1 1 calc R . .
H7B H 0.3649 0.6434 0.1639 0.041 Uiso 1 1 calc R . .
O8 O 0.4406(3) 0.63897(12) 0.2725(4) 0.0263(12) Uani 1 1 d . . .
C9 C 0.5696(5) 0.7602(2) 0.2098(5) 0.0347(15) Uani 1 1 d U . .
H9A H 0.5930 0.7636 0.1452 0.052 Uiso 1 1 calc R . .
H9B H 0.6044 0.7426 0.2458 0.052 Uiso 1 1 calc R . .
H9C H 0.5688 0.7842 0.2434 0.052 Uiso 1 1 calc R . .
N11 N 0.4444(4) 0.70139(14) 0.4411(4) 0.0255(13) Uani 1 1 d . . .
C12 C 0.5213(5) 0.71780(18) 0.4417(5) 0.0264(12) Uani 1 1 d U . .
C13 C 0.5322(5) 0.75568(19) 0.4556(5) 0.0358(14) Uani 1 1 d U . .
H13 H 0.5868 0.7663 0.4550 0.043 Uiso 1 1 calc R . .
C14 C 0.4636(6) 0.7775(2) 0.4701(5) 0.0413(14) Uani 1 1 d U . .
H14 H 0.4693 0.8035 0.4808 0.050 Uiso 1 1 calc R . .
C15 C 0.3869(5) 0.7612(2) 0.4690(5) 0.0376(14) Uani 1 1 d U . .
H15 H 0.3385 0.7763 0.4778 0.045 Uiso 1 1 calc R . .
C16 C 0.3772(5) 0.72334(19) 0.4554(5) 0.0319(14) Uani 1 1 d U . .
C17 C 0.5952(4) 0.69253(17) 0.4247(5) 0.0239(13) Uani 1 1 d U . .
H17A H 0.6380 0.7060 0.3867 0.029 Uiso 1 1 calc R . .
H17B H 0.6206 0.6858 0.4872 0.029 Uiso 1 1 calc R . .
O18 O 0.5722(3) 0.65991(13) 0.3756(3) 0.0236(11) Uani 1 1 d . . .
C19 C 0.2933(4) 0.7061(2) 0.4568(5) 0.0366(16) Uani 1 1 d U . .
H19A H 0.2894 0.6875 0.4054 0.055 Uiso 1 1 calc R . .
H19B H 0.2506 0.7253 0.4470 0.055 Uiso 1 1 calc R . .
H19C H 0.2841 0.6940 0.5191 0.055 Uiso 1 1 calc R . .
N21 N 0.6357(4) 0.54871(16) 0.4225(4) 0.0318(14) Uani 1 1 d . . .
C22 C 0.5612(5) 0.53400(19) 0.4541(5) 0.0309(14) Uani 1 1 d U . .
C23 C 0.5592(5) 0.4979(2) 0.4888(5) 0.0404(15) Uani 1 1 d U . .
H23 H 0.5085 0.4884 0.5151 0.049 Uiso 1 1 calc R . .
C24 C 0.6283(6) 0.4757(2) 0.4862(6) 0.0469(16) Uani 1 1 d U . .
H24 H 0.6265 0.4508 0.5098 0.056 Uiso 1 1 calc R . .
C25 C 0.7007(5) 0.4903(2) 0.4486(6) 0.0445(15) Uani 1 1 d U . .
H25 H 0.7490 0.4749 0.4429 0.053 Uiso 1 1 calc R . .
C26 C 0.7045(5) 0.5269(2) 0.4187(6) 0.0398(16) Uani 1 1 d U . .
C27 C 0.4889(5) 0.55943(18) 0.4576(5) 0.0305(15) Uani 1 1 d U . .
H27A H 0.4374 0.5457 0.4394 0.037 Uiso 1 1 calc R . .
H27B H 0.4816 0.5687 0.5241 0.037 Uiso 1 1 calc R . .
O28 O 0.5001(3) 0.59013(13) 0.3943(3) 0.0242(11) Uani 1 1 d . . .
C29 C 0.7845(5) 0.5435(2) 0.3831(7) 0.054(2) Uani 1 1 d U . .
H29A H 0.7745 0.5560 0.3214 0.080 Uiso 1 1 calc R . .
H29B H 0.8264 0.5238 0.3745 0.080 Uiso 1 1 calc R . .
H29C H 0.8052 0.5617 0.4299 0.080 Uiso 1 1 calc R . .
N31 N 0.5558(5) 0.53714(16) 0.2142(5) 0.0393(17) Uani 1 1 d . . .
C32 C 0.6322(5) 0.5479(2) 0.1840(6) 0.0333(15) Uani 1 1 d U . .
C33 C 0.6942(6) 0.5239(2) 0.1550(6) 0.0433(16) Uani 1 1 d U . .
H33 H 0.7464 0.5329 0.1314 0.052 Uiso 1 1 calc R . .
C34 C 0.6775(6) 0.4855(2) 0.1616(6) 0.0467(15) Uani 1 1 d U . .
H34 H 0.7194 0.4678 0.1450 0.056 Uiso 1 1 calc R . .
C35 C 0.6010(6) 0.4741(2) 0.1918(6) 0.0492(16) Uani 1 1 d U . .
H35 H 0.5891 0.4482 0.1951 0.059 Uiso 1 1 calc R . .
C36 C 0.5395(6) 0.4997(2) 0.2182(6) 0.0408(15) Uani 1 1 d U . .
C37 C 0.6484(5) 0.58851(18) 0.1840(5) 0.0266(14) Uani 1 1 d U . .
H37A H 0.7077 0.5930 0.2013 0.032 Uiso 1 1 calc R . .
H37B H 0.6392 0.5984 0.1184 0.032 Uiso 1 1 calc R . .
O38 O 0.5969(3) 0.60748(12) 0.2482(4) 0.0285(11) Uani 1 1 d . . .
C39 C 0.4563(6) 0.4872(2) 0.2521(7) 0.0493(18) Uani 1 1 d U . .
H39A H 0.4222 0.5090 0.2691 0.074 Uiso 1 1 calc R . .
H39B H 0.4631 0.4713 0.3087 0.074 Uiso 1 1 calc R . .
H39C H 0.4283 0.4732 0.2009 0.074 Uiso 1 1 calc R . .
N41 N 0.4411(4) 0.96113(15) 0.9806(4) 0.0312(15) Uani 1 1 d . . .
C42 C 0.3684(6) 0.9488(2) 1.0131(5) 0.0375(16) Uani 1 1 d U . .
C43 C 0.3088(7) 0.9727(2) 1.0497(6) 0.056(2) Uani 1 1 d U . .
H43 H 0.2564 0.9633 1.0713 0.067 Uiso 1 1 calc R . .
C44 C 0.3252(7) 1.0098(2) 1.0546(7) 0.071(2) Uani 1 1 d U . .
H44 H 0.2857 1.0264 1.0824 0.085 Uiso 1 1 calc R . .
C45 C 0.3987(7) 1.0228(2) 1.0193(6) 0.0552(18) Uani 1 1 d U . .
H45 H 0.4099 1.0488 1.0179 0.066 Uiso 1 1 calc R . .
C46 C 0.4577(6) 0.9974(2) 0.9850(5) 0.0419(15) Uani 1 1 d U . .
C47 C 0.3507(5) 0.90694(18) 1.0079(5) 0.0308(16) Uani 1 1 d U . .
H47A H 0.3634 0.8950 1.0704 0.037 Uiso 1 1 calc R . .
H47B H 0.2908 0.9026 0.9928 0.037 Uiso 1 1 calc R . .
O48 O 0.4022(3) 0.89158(11) 0.9346(3) 0.0185(9) Uani 1 1 d . . .
C49 C 0.5405(6) 1.0107(2) 0.9509(6) 0.054(2) Uani 1 1 d U . .
H49A H 0.5557 0.9975 0.8917 0.080 Uiso 1 1 calc R . .
H49B H 0.5829 1.0058 1.0003 0.080 Uiso 1 1 calc R . .
H49C H 0.5378 1.0375 0.9381 0.080 Uiso 1 1 calc R . .
N51 N 0.5337(4) 0.79043(14) 0.9465(4) 0.0232(12) Uani 1 1 d . . .
C52 C 0.6137(4) 0.80332(19) 0.9501(5) 0.0250(12) Uani 1 1 d U . .
C53 C 0.6813(5) 0.7790(2) 0.9638(6) 0.0372(15) Uani 1 1 d U . .
H53 H 0.7371 0.7883 0.9640 0.045 Uiso 1 1 calc R . .
C54 C 0.6673(5) 0.7431(2) 0.9764(6) 0.0434(16) Uani 1 1 d U . .
H54 H 0.7129 0.7268 0.9887 0.052 Uiso 1 1 calc R . .
C55 C 0.5857(5) 0.7291(2) 0.9718(6) 0.0404(16) Uani 1 1 d U . .
H55 H 0.5759 0.7031 0.9797 0.048 Uiso 1 1 calc R . .
C56 C 0.5193(5) 0.75314(18) 0.9557(5) 0.0284(14) Uani 1 1 d U . .
C57 C 0.6278(4) 0.84399(18) 0.9429(5) 0.0230(12) Uani 1 1 d U . .
H57A H 0.6360 0.8544 1.0081 0.028 Uiso 1 1 calc R . .
H57B H 0.6794 0.8488 0.9053 0.028 Uiso 1 1 calc R . .
O58 O 0.5587(3) 0.86206(11) 0.8980(3) 0.0176(10) Uani 1 1 d . . .
C59 C 0.4322(5) 0.73918(18) 0.9491(6) 0.0327(15) Uani 1 1 d U . .
H59A H 0.3935 0.7583 0.9729 0.049 Uiso 1 1 calc R . .
H59B H 0.4265 0.7166 0.9882 0.049 Uiso 1 1 calc R . .
H59C H 0.4189 0.7334 0.8820 0.049 Uiso 1 1 calc R . .
N61 N 0.5566(4) 0.80544(15) 0.7196(4) 0.0246(13) Uani 1 1 d . . .
C62 C 0.4828(5) 0.78853(17) 0.7207(4) 0.0233(13) Uani 1 1 d U . .
C63 C 0.4723(5) 0.75090(18) 0.7021(4) 0.0319(13) Uani 1 1 d U . .
H63 H 0.4180 0.7400 0.7010 0.038 Uiso 1 1 calc R . .
C64 C 0.5425(6) 0.7298(2) 0.6853(5) 0.0428(14) Uani 1 1 d U . .
H64 H 0.5373 0.7039 0.6725 0.051 Uiso 1 1 calc R . .
C65 C 0.6217(6) 0.7464(2) 0.6870(5) 0.0431(14) Uani 1 1 d U . .
H65 H 0.6708 0.7319 0.6776 0.052 Uiso 1 1 calc R . .
C66 C 0.6274(5) 0.7842(2) 0.7027(5) 0.0357(15) Uani 1 1 d U . .
C67 C 0.4066(4) 0.81218(15) 0.7417(4) 0.0200(12) Uani 1 1 d U . .
H67A H 0.3805 0.8203 0.6806 0.024 Uiso 1 1 calc R . .
H67B H 0.3648 0.7973 0.7779 0.024 Uiso 1 1 calc R . .
O68 O 0.4298(3) 0.84341(10) 0.7956(3) 0.0166(9) Uani 1 1 d . . .
C69 C 0.7109(5) 0.8034(2) 0.7017(6) 0.0427(17) Uani 1 1 d U . .
H69A H 0.7152 0.8190 0.6442 0.064 Uiso 1 1 calc R . .
H69B H 0.7558 0.7847 0.7009 0.064 Uiso 1 1 calc R . .
H69C H 0.7164 0.8189 0.7592 0.064 Uiso 1 1 calc R . .
N71 N 0.3553(4) 0.95444(15) 0.7724(4) 0.0282(14) Uani 1 1 d . . .
C72 C 0.4258(5) 0.97067(16) 0.7445(5) 0.0276(13) Uani 1 1 d U . .
C73 C 0.4291(5) 1.00867(17) 0.7177(5) 0.0339(13) Uani 1 1 d U . .
H73 H 0.4795 1.0195 0.6943 0.041 Uiso 1 1 calc R . .
C74 C 0.3577(6) 1.02923(19) 0.7267(5) 0.0434(14) Uani 1 1 d U . .
H74 H 0.3575 1.0549 0.7098 0.052 Uiso 1 1 calc R . .
C75 C 0.2859(5) 1.01252(19) 0.7602(6) 0.0439(15) Uani 1 1 d U . .
H75 H 0.2366 1.0268 0.7701 0.053 Uiso 1 1 calc R . .
C76 C 0.2862(5) 0.97457(19) 0.7795(5) 0.0342(15) Uani 1 1 d U . .
C77 C 0.5038(4) 0.94717(16) 0.7353(4) 0.0245(13) Uani 1 1 d U . .
H77A H 0.5122 0.9402 0.6671 0.029 Uiso 1 1 calc R . .
H77B H 0.5532 0.9618 0.7562 0.029 Uiso 1 1 calc R . .
O78 O 0.4976(3) 0.91483(11) 0.7913(3) 0.0210(10) Uani 1 1 d . . .
C79 C 0.2082(5) 0.9562(2) 0.8125(8) 0.057(2) Uani 1 1 d U . .
H79A H 0.1838 0.9419 0.7594 0.086 Uiso 1 1 calc R . .
H79B H 0.1681 0.9752 0.8339 0.086 Uiso 1 1 calc R . .
H79C H 0.2211 0.9394 0.8661 0.086 Uiso 1 1 calc R . .
C101 C 0.5677(6) 0.6263(2) 0.5888(6) 0.0355(18) Uani 1 1 d U . .
C102 C 0.5878(6) 0.6265(2) 0.6943(6) 0.050(2) Uani 1 1 d U . .
H10A H 0.5933 0.6008 0.7174 0.076 Uiso 1 1 calc R . .
H10B H 0.5426 0.6390 0.7295 0.076 Uiso 1 1 calc R . .
H10C H 0.6406 0.6398 0.7049 0.076 Uiso 1 1 calc R . .
O103 O 0.6247(4) 0.61451(14) 0.5388(4) 0.0325(12) Uani 1 1 d . . .
O104 O 0.4948(4) 0.63864(13) 0.5645(4) 0.0369(14) Uani 1 1 d . . .
C111 C 0.4927(6) 0.6200(2) 0.0554(6) 0.042(2) Uani 1 1 d U . .
C112 C 0.4792(8) 0.6192(3) -0.0506(7) 0.082(4) Uani 1 1 d U . .
H11A H 0.5115 0.5987 -0.0787 0.122 Uiso 1 1 calc R . .
H11B H 0.4977 0.6429 -0.0785 0.122 Uiso 1 1 calc R . .
H11C H 0.4195 0.6155 -0.0641 0.122 Uiso 1 1 calc R . .
O113 O 0.5257(3) 0.64989(14) 0.0873(4) 0.0324(12) Uani 1 1 d . . .
O114 O 0.4676(4) 0.59287(14) 0.1016(4) 0.0354(13) Uani 1 1 d . . .
C121 C 0.4251(4) 0.88115(16) 0.5885(4) 0.0167(13) Uani 1 1 d U . .
C122 C 0.4046(5) 0.87962(19) 0.4829(4) 0.0248(14) Uani 1 1 d U . .
H12A H 0.3657 0.8590 0.4707 0.037 Uiso 1 1 calc R . .
H12B H 0.4562 0.8757 0.4460 0.037 Uiso 1 1 calc R . .
H12C H 0.3785 0.9031 0.4632 0.037 Uiso 1 1 calc R . .
O123 O 0.3685(3) 0.89290(12) 0.6441(3) 0.0190(10) Uani 1 1 d . . .
O124 O 0.4992(3) 0.87030(12) 0.6135(3) 0.0208(10) Uani 1 1 d . . .
C131 C 0.5203(5) 0.8739(2) 1.1220(5) 0.0282(16) Uani 1 1 d U . .
C132 C 0.5456(6) 0.8725(2) 1.2279(5) 0.0427(19) Uani 1 1 d U . .
H13A H 0.6057 0.8670 1.2329 0.064 Uiso 1 1 calc R . .
H13B H 0.5136 0.8529 1.2604 0.064 Uiso 1 1 calc R . .
H13C H 0.5337 0.8965 1.2582 0.064 Uiso 1 1 calc R . .
O133 O 0.5386(4) 0.90454(13) 1.0808(3) 0.0319(13) Uani 1 1 d . . .
O134 O 0.4820(3) 0.84688(14) 1.0859(3) 0.0296(12) Uani 1 1 d . . .
Ni1 Ni 0.55158(6) 0.66122(2) 0.22832(6) 0.0234(2) Uani 1 1 d . . .
Ni2 Ni 0.61981(6) 0.60692(2) 0.39321(6) 0.0246(2) Uani 1 1 d . . .
Ni3 Ni 0.47994(6) 0.58488(2) 0.24713(7) 0.0285(2) Uani 1 1 d . . .
Ni4 Ni 0.45733(6) 0.64313(2) 0.42027(6) 0.0234(2) Uani 1 1 d . . .
Ni5 Ni 0.51695(6) 0.91437(2) 0.93816(6) 0.0230(2) Uani 1 1 d . . .
Ni6 Ni 0.54274(5) 0.86325(2) 0.75180(6) 0.01803(18) Uani 1 1 d . . .
Ni7 Ni 0.45010(5) 0.83806(2) 0.94379(6) 0.01678(17) Uani 1 1 d . . .
Ni8 Ni 0.37731(6) 0.89594(2) 0.78978(6) 0.01741(18) Uani 1 1 d . . .
Cl1 Cl 0.69190(15) 0.68120(6) 0.19691(16) 0.0459(5) Uani 1 1 d . . .
Cl2 Cl 0.33947(13) 0.56443(5) 0.26837(15) 0.0417(5) Uani 1 1 d . . .
Cl3 Cl 0.67518(11) 0.89368(5) 0.72361(12) 0.0343(4) Uani 1 1 d . . .
Cl4 Cl 0.31035(10) 0.81699(4) 0.97535(11) 0.0219(3) Uani 1 1 d . . .
O201 O 0.2620(3) 0.87245(12) 0.8193(3) 0.0275(6) Uani 1 1 d D . .
C202 C 0.2052(4) 0.85686(18) 0.7510(4) 0.0287(15) Uani 1 1 d D . .
H20A H 0.1668 0.8763 0.7283 0.043 Uiso 1 1 calc R . .
H20B H 0.1731 0.8368 0.7814 0.043 Uiso 1 1 calc R . .
H20C H 0.2369 0.8468 0.6965 0.043 Uiso 1 1 calc R . .
O211 O 0.6365(4) 0.93436(14) 0.9108(4) 0.0429(15) Uani 1 1 d D . .
O221 O 0.3353(3) 0.62049(13) 0.4347(4) 0.0349(11) Uani 1 1 d D . .
C222 C 0.2948(6) 0.6070(3) 0.5196(6) 0.078(3) Uani 1 1 d DU . .
H22A H 0.3332 0.5905 0.5546 0.117 Uiso 1 1 calc R . .
H22B H 0.2442 0.5932 0.5017 0.117 Uiso 1 1 calc R . .
H22C H 0.2794 0.6281 0.5607 0.117 Uiso 1 1 calc R . .
O231 O 0.7419(3) 0.63097(13) 0.3655(3) 0.0275(6) Uani 1 1 d DU . .
C232 C 0.7958(7) 0.6448(3) 0.4376(8) 0.093(4) Uani 1 1 d DU . .
H23A H 0.7661 0.6453 0.4992 0.139 Uiso 1 1 calc R . .
H23B H 0.8135 0.6701 0.4208 0.139 Uiso 1 1 calc R . .
H23C H 0.8452 0.6287 0.4428 0.139 Uiso 1 1 calc R . .
C211 C 0.6948(10) 0.9451(6) 0.9832(12) 0.176(8) Uani 1 1 d DU . .
O301 O 0.3738(4) 0.66787(19) 0.6824(5) 0.073(2) Uani 1 1 d D . .
C302 C 0.3523(11) 0.6359(4) 0.7399(12) 0.159(7) Uani 1 1 d DU . .
H30A H 0.4034 0.6251 0.7674 0.239 Uiso 1 1 calc R . .
H30B H 0.3243 0.6173 0.6996 0.239 Uiso 1 1 calc R . .
H30C H 0.3146 0.6435 0.7919 0.239 Uiso 1 1 calc R . .
H21A H 0.7523 0.9480 0.9445 0.239 Uiso 1 1 d . . .
H21B H 0.7164 0.9133 1.0036 0.239 Uiso 1 1 d . . .
H21C H 0.6865 0.9546 1.0297 0.239 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 116.6(6) . . ?
C2 N1 Ni1 110.0(4) . . ?
C6 N1 Ni1 133.2(5) . . ?
N1 C2 C3 124.3(7) . . ?
N1 C2 C7 117.0(6) . . ?
C3 C2 C7 118.7(7) . . ?
C2 C3 C4 118.8(8) . . ?
C5 C4 C3 117.3(7) . . ?
C6 C5 C4 120.5(7) . . ?
C5 C6 N1 122.4(7) . . ?
C5 C6 C9 118.6(7) . . ?
N1 C6 C9 119.0(7) . . ?
O8 C7 C2 111.1(6) . . ?
C7 O8 Ni1 111.3(4) . . ?
C7 O8 Ni3 124.2(4) . . ?
Ni1 O8 Ni3 93.0(2) . . ?
C7 O8 Ni4 121.6(5) . . ?
Ni1 O8 Ni4 99.1(2) . . ?
Ni3 O8 Ni4 101.4(2) . . ?
C16 N11 C12 117.7(6) . . ?
C16 N11 Ni4 132.4(5) . . ?
C12 N11 Ni4 109.9(4) . . ?
N11 C12 C13 122.6(7) . . ?
N11 C12 C17 116.3(5) . . ?
C13 C12 C17 121.0(7) . . ?
C14 C13 C12 119.0(8) . . ?
C15 C14 C13 118.5(7) . . ?
C14 C15 C16 121.7(7) . . ?
N11 C16 C15 120.5(7) . . ?
N11 C16 C19 118.7(6) . . ?
C15 C16 C19 120.8(6) . . ?
O18 C17 C12 112.0(6) . . ?
C17 O18 Ni4 109.6(4) . . ?
C17 O18 Ni2 128.0(4) . . ?
Ni4 O18 Ni2 91.29(19) . . ?
C17 O18 Ni1 120.1(4) . . ?
Ni4 O18 Ni1 99.6(2) . . ?
Ni2 O18 Ni1 101.3(2) . . ?
C26 N21 C22 119.5(6) . . ?
C26 N21 Ni2 130.9(5) . . ?
C22 N21 Ni2 109.5(4) . . ?
N21 C22 C23 119.5(7) . . ?
N21 C22 C27 116.8(6) . . ?
C23 C22 C27 123.5(7) . . ?
C24 C23 C22 121.4(8) . . ?
C23 C24 C25 117.9(7) . . ?
C24 C25 C26 121.0(8) . . ?
N21 C26 C25 120.4(8) . . ?
N21 C26 C29 118.4(7) . . ?
C25 C26 C29 121.2(7) . . ?
O28 C27 C22 111.2(6) . . ?
C27 O28 Ni2 111.0(4) . . ?
C27 O28 Ni4 124.6(4) . . ?
Ni2 O28 Ni4 92.3(2) . . ?
C27 O28 Ni3 121.3(4) . . ?
Ni2 O28 Ni3 99.6(2) . . ?
Ni4 O28 Ni3 101.84(19) . . ?
C32 N31 C36 117.7(7) . . ?
C32 N31 Ni3 110.4(5) . . ?
C36 N31 Ni3 131.9(6) . . ?
N31 C32 C33 124.5(7) . . ?
N31 C32 C37 116.1(6) . . ?
C33 C32 C37 119.4(7) . . ?
C32 C33 C34 117.2(8) . . ?
C35 C34 C33 119.3(8) . . ?
C34 C35 C36 121.0(8) . . ?
N31 C36 C35 120.2(8) . . ?
N31 C36 C39 118.7(7) . . ?
C35 C36 C39 121.0(7) . . ?
O38 C37 C32 112.3(6) . . ?
C37 O38 Ni3 109.9(4) . . ?
C37 O38 Ni2 121.5(4) . . ?
Ni3 O38 Ni2 99.6(2) . . ?
C37 O38 Ni1 125.0(4) . . ?
Ni3 O38 Ni1 92.9(2) . . ?
Ni2 O38 Ni1 101.7(2) . . ?
C42 N41 C46 119.2(7) . . ?
C42 N41 Ni5 109.0(5) . . ?
C46 N41 Ni5 131.6(6) . . ?
N41 C42 C43 121.4(7) . . ?
N41 C42 C47 118.3(7) . . ?
C43 C42 C47 120.2(8) . . ?
C44 C43 C42 119.8(9) . . ?
C43 C44 C45 119.1(9) . . ?
C44 C45 C46 119.0(7) . . ?
N41 C46 C45 121.3(8) . . ?
N41 C46 C49 118.5(7) . . ?
C45 C46 C49 120.2(7) . . ?
O48 C47 C42 108.0(6) . . ?
C47 O48 Ni5 110.6(4) . . ?
C47 O48 Ni8 124.1(4) . . ?
Ni5 O48 Ni8 99.75(19) . . ?
C47 O48 Ni7 121.9(4) . . ?
Ni5 O48 Ni7 92.29(19) . . ?
Ni8 O48 Ni7 101.67(19) . . ?
C52 N51 C56 119.2(6) . . ?
C52 N51 Ni7 108.0(4) . . ?
C56 N51 Ni7 132.2(5) . . ?
N51 C52 C53 121.0(6) . . ?
N51 C52 C57 118.4(6) . . ?
C53 C52 C57 120.5(6) . . ?
C54 C53 C52 119.8(7) . . ?
C53 C54 C55 120.3(7) . . ?
C56 C55 C54 119.6(7) . . ?
N51 C56 C55 119.9(7) . . ?
N51 C56 C59 118.9(6) . . ?
C55 C56 C59 121.1(6) . . ?
O58 C57 C52 111.2(5) . . ?
C57 O58 Ni7 109.2(4) . . ?
C57 O58 Ni6 122.8(4) . . ?
Ni7 O58 Ni6 102.3(2) . . ?
C57 O58 Ni5 123.0(4) . . ?
Ni7 O58 Ni5 91.46(19) . . ?
Ni6 O58 Ni5 102.03(18) . . ?
C62 N61 C66 118.3(6) . . ?
C62 N61 Ni6 110.5(4) . . ?
C66 N61 Ni6 131.1(5) . . ?
N61 C62 C63 123.5(7) . . ?
N61 C62 C67 117.4(5) . . ?
C63 C62 C67 119.1(7) . . ?
C64 C63 C62 118.1(8) . . ?
C63 C64 C65 120.0(7) . . ?
C66 C65 C64 118.9(7) . . ?
C65 C66 N61 121.2(8) . . ?
C65 C66 C69 120.6(7) . . ?
N61 C66 C69 118.2(6) . . ?
O68 C67 C62 110.0(5) . . ?
C67 O68 Ni6 110.8(4) . . ?
C67 O68 Ni8 127.2(4) . . ?
Ni6 O68 Ni8 91.58(16) . . ?
C67 O68 Ni7 119.7(3) . . ?
Ni6 O68 Ni7 100.9(2) . . ?
Ni8 O68 Ni7 100.67(18) . . ?
C76 N71 C72 119.3(6) . . ?
C76 N71 Ni8 131.6(5) . . ?
C72 N71 Ni8 108.9(4) . . ?
N71 C72 C73 122.2(7) . . ?
N71 C72 C77 118.6(5) . . ?
C73 C72 C77 119.1(6) . . ?
C74 C73 C72 117.8(7) . . ?
C73 C74 C75 119.4(6) . . ?
C74 C75 C76 119.5(7) . . ?
N71 C76 C75 121.6(7) . . ?
N71 C76 C79 118.7(6) . . ?
C75 C76 C79 119.7(7) . . ?
O78 C77 C72 110.9(5) . . ?
C77 O78 Ni8 109.7(4) . . ?
C77 O78 Ni6 124.8(4) . . ?
Ni8 O78 Ni6 91.57(17) . . ?
C77 O78 Ni5 123.1(4) . . ?
Ni8 O78 Ni5 98.5(2) . . ?
Ni6 O78 Ni5 101.77(19) . . ?
O103 C101 O104 130.0(8) . . ?
O103 C101 C102 113.5(8) . . ?
O104 C101 C102 116.5(8) . . ?
C101 O103 Ni2 125.6(5) . . ?
C101 O104 Ni4 122.2(5) . . ?
O114 C111 O113 128.2(8) . . ?
O114 C111 C112 116.9(7) . . ?
O113 C111 C112 114.8(7) . . ?
C111 O113 Ni1 125.7(5) . . ?
C111 O114 Ni3 126.3(5) . . ?
O123 C121 O124 126.2(5) . . ?
O123 C121 C122 117.1(6) . . ?
O124 C121 C122 116.7(6) . . ?
C121 O123 Ni8 125.4(4) . . ?
C121 O124 Ni6 126.6(4) . . ?
O134 C131 O133 126.9(6) . . ?
O134 C131 C132 119.2(6) . . ?
O133 C131 C132 113.8(6) . . ?
C131 O133 Ni5 123.2(4) . . ?
C131 O134 Ni7 128.5(4) . . ?
O8 Ni1 O113 92.1(2) . . ?
O8 Ni1 O18 80.3(2) . . ?
O113 Ni1 O18 166.9(2) . . ?
O8 Ni1 O38 84.2(2) . . ?
O113 Ni1 O38 90.8(2) . . ?
O18 Ni1 O38 78.03(19) . . ?
O8 Ni1 N1 78.6(2) . . ?
O113 Ni1 N1 86.8(2) . . ?
O18 Ni1 N1 101.8(2) . . ?
O38 Ni1 N1 162.5(2) . . ?
O8 Ni1 Cl1 170.55(16) . . ?
O113 Ni1 Cl1 94.19(17) . . ?
O18 Ni1 Cl1 92.24(16) . . ?
O38 Ni1 Cl1 88.68(16) . . ?
N1 Ni1 Cl1 108.74(16) . . ?
O8 Ni1 Ni3 43.92(13) . . ?
O113 Ni1 Ni3 79.87(15) . . ?
O18 Ni1 Ni3 87.32(13) . . ?
O38 Ni1 Ni3 42.99(15) . . ?
N1 Ni1 Ni3 119.66(16) . . ?
Cl1 Ni1 Ni3 130.61(6) . . ?
O28 Ni2 O103 93.9(2) . . ?
O28 Ni2 O38 80.9(2) . . ?
O103 Ni2 O38 168.5(2) . . ?
O28 Ni2 O18 85.8(2) . . ?
O103 Ni2 O18 90.5(2) . . ?
O38 Ni2 O18 78.98(18) . . ?
O28 Ni2 N21 79.5(2) . . ?
O103 Ni2 N21 86.4(2) . . ?
O38 Ni2 N21 102.6(2) . . ?
O18 Ni2 N21 164.8(2) . . ?
O28 Ni2 O231 168.31(18) . . ?
O103 Ni2 O231 95.1(2) . . ?
O38 Ni2 O231 88.9(2) . . ?
O18 Ni2 O231 86.71(18) . . ?
N21 Ni2 O231 108.4(2) . . ?
O28 Ni2 Ni4 44.56(14) . . ?
O103 Ni2 Ni4 81.19(16) . . ?
O38 Ni2 Ni4 87.97(15) . . ?
O18 Ni2 Ni4 43.85(14) . . ?
N21 Ni2 Ni4 120.91(18) . . ?
O231 Ni2 Ni4 130.03(12) . . ?
O38 Ni3 O114 92.3(2) . . ?
O38 Ni3 O8 84.42(19) . . ?
O114 Ni3 O8 90.5(2) . . ?
O38 Ni3 O28 79.3(2) . . ?
O114 Ni3 O28 166.36(18) . . ?
O8 Ni3 O28 78.14(19) . . ?
O38 Ni3 N31 78.6(2) . . ?
O114 Ni3 N31 87.4(2) . . ?
O8 Ni3 N31 162.8(2) . . ?
O28 Ni3 N31 101.3(2) . . ?
O38 Ni3 Cl2 170.74(15) . . ?
O114 Ni3 Cl2 94.31(17) . . ?
O8 Ni3 Cl2 89.03(16) . . ?
O28 Ni3 Cl2 92.96(15) . . ?
N31 Ni3 Cl2 108.1(2) . . ?
O38 Ni3 Ni1 44.15(13) . . ?
O114 Ni3 Ni1 79.74(14) . . ?
O8 Ni3 Ni1 43.03(15) . . ?
O28 Ni3 Ni1 86.78(13) . . ?
N31 Ni3 Ni1 119.94(19) . . ?
Cl2 Ni3 Ni1 131.04(6) . . ?
O18 Ni4 O28 85.47(19) . . ?
O18 Ni4 O8 80.46(19) . . ?
O28 Ni4 O8 78.60(18) . . ?
O18 Ni4 O104 93.3(2) . . ?
O28 Ni4 O104 90.1(2) . . ?
O8 Ni4 O104 167.5(2) . . ?
O18 Ni4 O221 166.86(19) . . ?
O28 Ni4 O221 88.10(19) . . ?
O8 Ni4 O221 87.0(2) . . ?
O104 Ni4 O221 98.1(2) . . ?
O18 Ni4 N11 80.6(2) . . ?
O28 Ni4 N11 165.9(2) . . ?
O8 Ni4 N11 101.2(2) . . ?
O104 Ni4 N11 88.4(2) . . ?
O221 Ni4 N11 106.0(2) . . ?
O18 Ni4 Ni2 44.87(13) . . ?
O28 Ni4 Ni2 43.17(14) . . ?
O8 Ni4 Ni2 87.39(15) . . ?
O104 Ni4 Ni2 80.60(18) . . ?
O221 Ni4 Ni2 131.00(13) . . ?
N11 Ni4 Ni2 122.80(17) . . ?
O48 Ni5 O133 96.2(2) . . ?
O48 Ni5 O78 80.91(19) . . ?
O133 Ni5 O78 170.44(18) . . ?
O48 Ni5 O58 85.25(17) . . ?
O133 Ni5 O58 92.92(19) . . ?
O78 Ni5 O58 77.80(17) . . ?
O48 Ni5 O211 167.52(19) . . ?
O133 Ni5 O211 94.7(2) . . ?
O78 Ni5 O211 87.3(2) . . ?
O58 Ni5 O211 88.2(2) . . ?
O48 Ni5 N41 79.1(2) . . ?
O133 Ni5 N41 87.9(2) . . ?
O78 Ni5 N41 100.4(2) . . ?
O58 Ni5 N41 164.4(2) . . ?
O211 Ni5 N41 107.3(2) . . ?
O48 Ni5 Ni7 44.75(12) . . ?
O133 Ni5 Ni7 82.79(13) . . ?
O78 Ni5 Ni7 88.83(11) . . ?
O58 Ni5 Ni7 43.83(13) . . ?
O211 Ni5 Ni7 131.38(15) . . ?
N41 Ni5 Ni7 121.03(18) . . ?
O68 Ni6 O58 78.79(18) . . ?
O68 Ni6 O124 91.40(18) . . ?
O58 Ni6 O124 166.06(19) . . ?
O68 Ni6 O78 85.70(18) . . ?
O58 Ni6 O78 78.35(17) . . ?
O124 Ni6 O78 91.18(18) . . ?
O68 Ni6 N61 79.28(19) . . ?
O58 Ni6 N61 100.06(19) . . ?
O124 Ni6 N61 87.64(19) . . ?
O78 Ni6 N61 164.9(2) . . ?
O68 Ni6 Cl3 170.15(13) . . ?
O58 Ni6 Cl3 93.54(14) . . ?
O124 Ni6 Cl3 95.02(14) . . ?
O78 Ni6 Cl3 86.70(14) . . ?
N61 Ni6 Cl3 108.40(17) . . ?
O68 Ni6 Ni8 44.66(11) . . ?
O58 Ni6 Ni8 86.66(13) . . ?
O124 Ni6 Ni8 79.41(13) . . ?
O78 Ni6 Ni8 43.86(14) . . ?
N61 Ni6 Ni8 121.30(16) . . ?
Cl3 Ni6 Ni8 129.48(6) . . ?
O58 Ni7 O134 91.4(2) . . ?
O58 Ni7 O48 84.39(17) . . ?
O134 Ni7 O48 90.46(19) . . ?
O58 Ni7 O68 77.62(17) . . ?
O134 Ni7 O68 164.89(18) . . ?
O48 Ni7 O68 78.27(17) . . ?
O58 Ni7 N51 79.38(19) . . ?
O134 Ni7 N51 87.3(2) . . ?
O48 Ni7 N51 163.6(2) . . ?
O68 Ni7 N51 100.63(19) . . ?
O58 Ni7 Cl4 169.33(13) . . ?
O134 Ni7 Cl4 95.87(16) . . ?
O48 Ni7 Cl4 87.76(13) . . ?
O68 Ni7 Cl4 93.73(13) . . ?
N51 Ni7 Cl4 108.67(16) . . ?
O58 Ni7 Ni5 44.71(12) . . ?
O134 Ni7 Ni5 78.07(14) . . ?
O48 Ni7 Ni5 42.96(13) . . ?
O68 Ni7 Ni5 86.82(11) . . ?
N51 Ni7 Ni5 120.80(15) . . ?
Cl4 Ni7 Ni5 129.55(5) . . ?
O78 Ni8 O123 95.33(19) . . ?
O78 Ni8 O48 80.43(18) . . ?
O123 Ni8 O48 169.66(18) . . ?
O78 Ni8 O68 85.52(17) . . ?
O123 Ni8 O68 91.03(18) . . ?
O48 Ni8 O68 79.29(17) . . ?
O78 Ni8 O201 166.90(18) . . ?
O123 Ni8 O201 96.60(19) . . ?
O48 Ni8 O201 86.90(18) . . ?
O68 Ni8 O201 88.87(17) . . ?
O78 Ni8 N71 80.2(2) . . ?
O123 Ni8 N71 85.92(18) . . ?
O48 Ni8 N71 102.50(18) . . ?
O68 Ni8 N71 165.0(2) . . ?
O201 Ni8 N71 106.1(2) . . ?
O78 Ni8 Ni6 44.57(12) . . ?
O123 Ni8 Ni6 82.02(13) . . ?
O48 Ni8 Ni6 88.43(13) . . ?
O68 Ni8 Ni6 43.76(12) . . ?
O201 Ni8 Ni6 132.32(13) . . ?
N71 Ni8 Ni6 121.25(18) . . ?
C202 O201 Ni8 126.4(4) . . ?
C211 O211 Ni5 124.4(9) . . ?
C222 O221 Ni4 128.5(5) . . ?
C232 O231 Ni2 124.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.331(9) . ?
N1 C6 1.363(9) . ?
N1 Ni1 2.151(6) . ?
C2 C3 1.379(10) . ?
C2 C7 1.516(9) . ?
C3 C4 1.387(10) . ?
C4 C5 1.390(11) . ?
C5 C6 1.363(10) . ?
C6 C9 1.494(11) . ?
C7 O8 1.371(9) . ?
O8 Ni1 2.037(5) . ?
O8 Ni3 2.070(4) . ?
O8 Ni4 2.078(5) . ?
N11 C16 1.345(9) . ?
N11 C12 1.361(9) . ?
N11 Ni4 2.122(5) . ?
C12 C13 1.384(9) . ?
C12 C17 1.506(9) . ?
C13 C14 1.361(11) . ?
C14 C15 1.356(11) . ?
C15 C16 1.382(10) . ?
C16 C19 1.475(10) . ?
C17 O18 1.404(7) . ?
O18 Ni4 2.026(5) . ?
O18 Ni2 2.063(5) . ?
O18 Ni1 2.076(5) . ?
N21 C26 1.349(10) . ?
N21 C22 1.374(9) . ?
N21 Ni2 2.144(6) . ?
C22 C23 1.383(9) . ?
C22 C27 1.471(10) . ?
C23 C24 1.362(11) . ?
C24 C25 1.372(12) . ?
C25 C26 1.380(10) . ?
C26 C29 1.494(11) . ?
C27 O28 1.421(8) . ?
O28 Ni2 2.002(5) . ?
O28 Ni4 2.053(5) . ?
O28 Ni3 2.081(5) . ?
N31 C32 1.345(10) . ?
N31 C36 1.370(9) . ?
N31 Ni3 2.147(6) . ?
C32 C33 1.371(11) . ?
C32 C37 1.481(10) . ?
C33 C34 1.407(11) . ?
C34 C35 1.355(12) . ?
C35 C36 1.394(12) . ?
C36 C39 1.478(11) . ?
C37 O38 1.391(8) . ?
O38 Ni3 2.035(5) . ?
O38 Ni2 2.049(5) . ?
O38 Ni1 2.079(5) . ?
N41 C42 1.322(10) . ?
N41 C46 1.332(9) . ?
N41 Ni5 2.152(6) . ?
C42 C43 1.378(11) . ?
C42 C47 1.530(10) . ?
C43 C44 1.356(12) . ?
C44 C45 1.354(14) . ?
C45 C46 1.392(12) . ?
C46 C49 1.482(11) . ?
C47 O48 1.421(8) . ?
O48 Ni5 2.006(5) . ?
O48 Ni8 2.058(5) . ?
O48 Ni7 2.072(4) . ?
N51 C52 1.358(8) . ?
N51 C56 1.364(8) . ?
N51 Ni7 2.168(5) . ?
C52 C53 1.402(9) . ?
C52 C57 1.481(9) . ?
C53 C54 1.317(11) . ?
C54 C55 1.397(11) . ?
C55 C56 1.385(10) . ?
C56 C59 1.480(10) . ?
C57 O58 1.422(7) . ?
O58 Ni7 2.037(5) . ?
O58 Ni6 2.050(5) . ?
O58 Ni5 2.069(4) . ?
N61 C62 1.325(9) . ?
N61 C66 1.383(9) . ?
N61 Ni6 2.134(5) . ?
C62 C63 1.386(9) . ?
C62 C67 1.511(9) . ?
C63 C64 1.373(11) . ?
C64 C65 1.397(12) . ?
C65 C66 1.375(11) . ?
C66 C69 1.501(11) . ?
C67 O68 1.398(7) . ?
O68 Ni6 2.031(4) . ?
O68 Ni8 2.064(4) . ?
O68 Ni7 2.095(5) . ?
N71 C76 1.322(9) . ?
N71 C72 1.325(9) . ?
N71 Ni8 2.143(5) . ?
C72 C73 1.415(8) . ?
C72 C77 1.509(10) . ?
C73 C74 1.363(11) . ?
C74 C75 1.374(11) . ?
C75 C76 1.389(10) . ?
C76 C79 1.480(11) . ?
C77 O78 1.402(7) . ?
O78 Ni8 2.035(5) . ?
O78 Ni6 2.061(4) . ?
O78 Ni5 2.066(5) . ?
C101 O103 1.219(10) . ?
C101 O104 1.289(10) . ?
C101 C102 1.503(12) . ?
O103 Ni2 2.045(5) . ?
O104 Ni4 2.100(5) . ?
C111 O114 1.233(9) . ?
C111 O113 1.275(9) . ?
C111 C112 1.490(12) . ?
O113 Ni1 2.046(5) . ?
O114 Ni3 2.054(6) . ?
C121 O123 1.261(8) . ?
C121 O124 1.293(8) . ?
C121 C122 1.507(8) . ?
O123 Ni8 2.034(5) . ?
O124 Ni6 2.060(5) . ?
C131 O134 1.252(8) . ?
C131 O133 1.273(8) . ?
C131 C132 1.527(9) . ?
O133 Ni5 2.045(4) . ?
O134 Ni7 2.066(5) . ?
Ni1 Cl1 2.390(3) . ?
Ni1 Ni3 2.9803(12) . ?
Ni2 O231 2.165(5) . ?
Ni2 Ni4 2.9234(14) . ?
Ni3 Cl2 2.376(2) . ?
Ni4 O221 2.119(5) . ?
Ni5 O211 2.073(6) . ?
Ni5 Ni7 2.9405(11) . ?
Ni6 Cl3 2.4101(19) . ?
Ni6 Ni8 2.9356(12) . ?
Ni7 Cl4 2.3943(18) . ?
Ni8 O201 2.065(5) . ?
O201 C202 1.426(4) . ?
O211 C211 1.423(5) . ?
O221 C222 1.430(5) . ?
O231 C232 1.411(5) . ?
O301 C302 1.440(2) . ?
